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smiles [2020/06/11 18:17]
127.0.0.1 external edit
smiles [2020/06/13 10:04] (current)
qianli Fix title and table header
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-====== Smiles ======+====== SMILES ======
  
 SMILES is a package for molecular integrals with Slater functions implemented by J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, D. Zorrilla and K.Ishida. It combines several techniques for the evaluation of the different types of integrals, a summary of which can be found in J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, [[https://dx.doi.org/10.1002/jcc.20131|J. Comput. Chem.]] **25**, 1987-1994 (2004) and J. Fernandez Rico, I. Ema, R. Lopez, G. Ramirez and K. Ishida, //SMILES: A package for molecular calculations with STO// in Recent Advances in Computational Chemistry. Molecular Integrals over Stater Orbitals, Telhat Ozdogan and Maria Belen Ruiz eds., ISBN ... SMILES is a package for molecular integrals with Slater functions implemented by J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, D. Zorrilla and K.Ishida. It combines several techniques for the evaluation of the different types of integrals, a summary of which can be found in J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, [[https://dx.doi.org/10.1002/jcc.20131|J. Comput. Chem.]] **25**, 1987-1994 (2004) and J. Fernandez Rico, I. Ema, R. Lopez, G. Ramirez and K. Ishida, //SMILES: A package for molecular calculations with STO// in Recent Advances in Computational Chemistry. Molecular Integrals over Stater Orbitals, Telhat Ozdogan and Maria Belen Ruiz eds., ISBN ...
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 The following internal basis sets are available. The following internal basis sets are available.
  
- Internal basis sets in SMILES [table:1]  + Internal basis sets in SMILES  ^^^^^ 
-|        |                                                       |+^  Basis set  ^  H-He  ^  Li-Be  ^  B-Ne  ^  Na-Ar  ^
 |  VB1      [3,1]    |     [5,1]        [5,3,1]    |       —       | |  VB1      [3,1]    |     [5,1]        [5,3,1]    |       —       |
 |  CVB1  |    [3,1]    |     [6,2]        [6,4,1]    |       —       | |  CVB1  |    [3,1]    |     [6,2]        [6,4,1]    |       —       |